Oleracein A

CAT: 1596-AR-P33673-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P33673-06Size:250 Units

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CAS Number

872100-54-4

Synonyms

Oleracein A`

API Name

Phenolic Alkaloid

Chemical Information

Oleracein A

antioxidant from Portulaca oleracea; structure in first source

CAS Number	872100-54-4
PubChem CID	21574472
IUPAC Name	(2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
Molecular Formula	C24H25NO11
Molecular Weight	503.5
XLogP	0.2
Topological Polar Surface Area	197
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	816

SMILES

C1[C@H](N(C2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)/C=C/C4=CC=C(C=C4)O)C(=O)O

InChI

InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/m0/s1

InChIKey

VICXKBPMEPRWFK-GTKZJKJXSA-N

Chemical Structure

2D Structure

CAS: 872100-54-4

CID: 21574472

Formula: C24H25NO11

MW: 503.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	503.5
XLogP3	0.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	503.14276061
Monoisotopic Mass	503.14276061
Topological Polar Surface Area	197 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	816
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
M32415-01	Oleracein E

Oleracein A

Chemical Information

Alternative Products

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